Navigation

HEAS Data Platform · Materials Science Database

Al2CoIr

Alexandria ALEX

Alex-ID: agm067836244 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Al2CoIr
Alex-ID
agm067836244
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
102.22
ų
Cell a
6.5821
Å
Cell b
6.5821
Å
Cell c
2.9633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CoIr
Al
4.00 · 50.0%
Co
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.7635
eV/atom
Corrected total energy
-53.0601
eV
Raw total energy
-53.0601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
2.3624
Total magnetisation
0.4740
μB

Additional Information

Prototype ID

ABC2_7882_spg12

Decomposition

Al2CoIr

Computed at

2024-12-04 18:32:39

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067836244).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm067836244
data_agm067836244
_cell_length_a     6.58212
_cell_length_b     6.58212
_cell_length_c     2.96332
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.23286
_cell_volume       102.21695
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.23121 0.23121 0.50000 1.00000
  Al4 Al 0.76879 0.76879 0.50000 1.00000
  Co1 Co 0.12659 0.87341 0.00000 1.00000
  Co2 Co 0.87341 0.12659 0.00000 1.00000
  Ir1 Ir 0.37587 0.62413 0.00000 1.00000
  Ir2 Ir 0.62413 0.37587 0.00000 1.00000
Get direct link